[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-N-sulfooxyhex-5-enimidothioate
PubChem CID: 14390051
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| Compound Synonyms | [3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-N-sulfooxyhex-5-enimidothioate, (2R,3R,4S,5R,6S)-3,4,5-trihydroxy-2-(hydroxymethyl)-6-(C-pent-4-enyl-N -sulfonatooxy-carbonimidoyl)s, 19041-10-2 |
|---|---|
| Topological Polar Surface Area | 200.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Inchi Key | XMJFVIGTHMOGNZ-MDWZMJQESA-N |
| Rotatable Bond Count | 9.0 |
| Synonyms | 1-Thio-b-D-glucopyranose 1-[N-(sulfooxy)-5-hexenimidate], 9CI, Glucobrassicanapin |
| Heavy Atom Count | 24.0 |
| Compound Name | [3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-N-sulfooxyhex-5-enimidothioate |
| Description | Isolated from rape (Brassica napus) and other Brassica species Glucobrassicanapin is found in many foods, some of which are swede, chinese mustard, chinese cabbage, and horseradish. |
| Exact Mass | 387.066 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 387.066 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 533.0 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 387.4 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-N-sulfooxyhex-5-enimidothioate |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+ |
| Smiles | C=CCCC/C(=N\OS(=O)(=O)O)/SC1C(C(C(C(O1)CO)O)O)O |
| Xlogp | -0.4 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C12H21NO9S2 |
- 1. Outgoing r'ship
FOUND_INto/from Armoracia Rusticana (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Brassica Campestris (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Brassica Juncea (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Brassica Napus (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:fooddb_chem_all - 6. Outgoing r'ship
FOUND_INto/from Brassica Rapa (Plant) Rel Props:Source_db:fooddb_chem_all - 7. Outgoing r'ship
FOUND_INto/from Sinapis Alba (Plant) Rel Props:Source_db:fooddb_chem_all